4-but-3-enoxy-N-(2,6-dimethoxy-3-pyridinyl)-N-methylsulfonylbenzamide

C19H22N2O6S — CID 3745907

IUPAC4-but-3-enoxy-N-(2,6-dimethoxy-3-pyridinyl)-N-methylsulfonylbenzamide
SMILESC=CCCOc1ccc(C(=O)N(c2ccc(OC)nc2OC)S(C)(=O)=O)cc1
InChIInChI=1S/C19H22N2O6S/c1-5-6-13-27-15-9-7-14(8-10-15)19(22)21(28(4,23)24)16-11-12-17(25-2)20-18(16)26-3/h5,7-12H,1,6,13H2,2-4H3
InChIKeyLXRJQMSJNZSZCK-UHFFFAOYSA-N
MW406.46 g/mol
LogP2.66
Rot. Bonds9

About 4-but-3-enoxy-N-(2,6-dimethoxy-3-pyridinyl)-N-methylsulfonylbenzamide

4-but-3-enoxy-N-(2,6-dimethoxy-3-pyridinyl)-N-methylsulfonylbenzamide (PubChem CID 3745907) has the molecular formula C19H22N2O6S and a molecular weight of 406.46 g/mol. Its IUPAC name is 4-but-3-enoxy-N-(2,6-dimethoxy-3-pyridinyl)-N-methylsulfonylbenzamide.

Molecular Properties

Compound Name4-but-3-enoxy-N-(2,6-dimethoxy-3-pyridinyl)-N-methylsulfonylbenzamide
PubChem CID3745907
Molecular FormulaC19H22N2O6S
Molecular Weight406.46 g/mol
Exact Mass406.12
IUPAC Name4-but-3-enoxy-N-(2,6-dimethoxy-3-pyridinyl)-N-methylsulfonylbenzamide
SMILESC=CCCOc1ccc(C(=O)N(c2ccc(OC)nc2OC)S(C)(=O)=O)cc1
InChIInChI=1S/C19H22N2O6S/c1-5-6-13-27-15-9-7-14(8-10-15)19(22)21(28(4,23)24)16-11-12-17(25-2)20-18(16)26-3/h5,7-12H,1,6,13H2,2-4H3
InChIKeyLXRJQMSJNZSZCK-UHFFFAOYSA-N
XLogP2.66
TPSA95.03 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.46
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 4-but-3-enoxy-N-(2,6-dimethoxy-3-pyridinyl)-N-methylsulfonylbenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-but-3-enoxy-N-(2,6-dimethoxy-3-pyridinyl)-N-methylsulfonylbenzamide?
The IUPAC name of 4-but-3-enoxy-N-(2,6-dimethoxy-3-pyridinyl)-N-methylsulfonylbenzamide (CID 3745907) is 4-but-3-enoxy-N-(2,6-dimethoxy-3-pyridinyl)-N-methylsulfonylbenzamide.
What is the SMILES notation for 4-but-3-enoxy-N-(2,6-dimethoxy-3-pyridinyl)-N-methylsulfonylbenzamide?
The canonical SMILES for 4-but-3-enoxy-N-(2,6-dimethoxy-3-pyridinyl)-N-methylsulfonylbenzamide is C=CCCOc1ccc(C(=O)N(c2ccc(OC)nc2OC)S(C)(=O)=O)cc1.
What is the InChIKey of 4-but-3-enoxy-N-(2,6-dimethoxy-3-pyridinyl)-N-methylsulfonylbenzamide?
The InChIKey is LXRJQMSJNZSZCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O6S/c1-5-6-13-27-15-9-7-14(8-10-15)19(22)21(28(4,23)24)16-11-12-17(25-2)20-18(16)26-3/h5,7-12H,1,6,13H2,2-4H3.
What are the key properties of 4-but-3-enoxy-N-(2,6-dimethoxy-3-pyridinyl)-N-methylsulfonylbenzamide?
4-but-3-enoxy-N-(2,6-dimethoxy-3-pyridinyl)-N-methylsulfonylbenzamide has a molecular weight of 406.46 g/mol, XLogP of 2.66, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-but-3-enoxy-N-(2,6-dimethoxy-3-pyridinyl)-N-methylsulfonylbenzamide is sourced from PubChem (CID 3745907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).